Geometry & MOs

Info

ID:

384975

PubChem CID:

134978069

Reduced:

P6S6N30O31C60H74 (1)

Stoich.:

A6B6C30D31E60F74 (1)

Weight, g/mol:

509.964192

ΔHf, kcal/mol:

-1377.95

Dipole, Da:

20.67

IP(EA), eV:

 -9.02(-2.17)

Spin(Sz, S2):

 None, None

Charge, e:

 -4

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-[fluoro(phosphonato)methyl]phosphinate

Drug info:

PubChemData

Smile

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=S)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=S)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=S)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=S)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=S)(O)O)O)O)O)O)O)O)O)N

DOS

IR

Vibrations